화학공학소재연구정보센터
Macromolecules, Vol.52, No.15, 5555-5562, 2019
Scattering from Melts of Combs and Bottlebrushes: Molecular Dynamics Simulations and Theoretical Study
We use coarse-grained molecular dynamics simulations to establish correlations between peak position in the static structure factor S(q) of combs and bottlebrushes in a melt and their architectural parameters such as the degree of polymerization of the side chains n(sc) and the number of backbone bonds n(g) between side-chain grafting points. Analysis of the scattering function derived in the framework of the random phase approximation and the one obtained in simulations shows that in the comb regime with dilute .side chains, n(g) > n(sc) the wavenumber q* corresponding to the peak position in function S(q) scales with macromolecular parameters as q* alpha (n(sc)n(g))(-)(1/)(4). A new scaling law q* alpha (n(sc))(-3/8) emerges in the bottlebrush regime, where interactions between side chains stiffen the backbone at a short length scale causing the effective backbone Kuhn length to increase with the degree of polymerization of the side chains as b(K) alpha n(sc)(. )(1/2)The established correlation between the peak position q* and bottlebrush Kuhn length provides the foundation for a new method of obtaining the Kuhn length from scattering data. This approach does not require labeling of bottlebrush backbone and relays on natural contrast between side chains and backbones in the bottlebrush melts.